3CCZ
Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B, C, D | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | polymer | 441 | 47479.6 | 4 | UniProt (P04035) Pfam (PF00368) In PDB | Homo sapiens (Human) | HMG-CoA reductase |
2 | A, B, C, D | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) | |||
3 | A, B, C, D | (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid | non-polymer | 527.6 | 4 | Chemie (5HI) | |||
4 | water | water | 18.0 | 1236 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 441 - 875 (UniProt: P04035)
PDB | External Database | Details |
---|---|---|
His 435 | - | expression tag |
His 436 | - | expression tag |
His 437 | - | expression tag |
His 438 | - | expression tag |
His 439 | - | expression tag |
His 440 | - | expression tag |
Ile 485 | Met 485 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 4 |
Total formula weight | 189918.2 | |
Non-Polymers* | Number of molecules | 8 |
Total formula weight | 2494.6 | |
All* | Total formula weight | 192412.8 |